Structure of PDB 6lur Chain E Binding Site BS01

Receptor Information
>6lur Chain E (length=211) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKIIHLTDDSFDTDVLKADGAILVDFWAEWCGPCKMIAPILDEIADEYQG
KLTVAKLNIDQNPGTAPKYGIRGIPTLLLFKNGEVAATKVGALSKGQLKE
FLDANLAGSAMESTVMVLRNMVDPKDIDDDLEGEVTEECGKFGAVNRVII
YQEKQGEEEDAEIIVKIFVEFSIASETHKAIQALNGRWFAGRKVVAEVYD
QERFDNSDLSA
Ligand information
Ligand IDEVU
InChIInChI=1S/C17H19N3O/c18-11-13-5-7-14(8-6-13)15-3-1-2-4-16(15)20-10-9-19-17(21)12-20/h1-8H,9-12,18H2,(H,19,21)
InChIKeyPENSDGIWXYUOBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc(cc2)CN)N3CCNC(=O)C3
CACTVS 3.385NCc1ccc(cc1)c2ccccc2N3CCNC(=O)C3
FormulaC17 H19 N3 O
Name4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one
ChEMBL
DrugBank
ZINC
PDB chain6lur Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lur Revisiting biomolecular NMR spectroscopy for promoting small-molecule drug discovery.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M466 E479 V480 E483 C484 F534
Binding residue
(residue number reindexed from 1)		M121 E134 V135 E138 C139 F189
Annotation score1
Binding affinityMOAD: Kd=195uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003723 RNA binding
GO:0005515 protein binding
GO:0015035 protein-disulfide reductase activity
GO:0015036 disulfide oxidoreductase activity
GO:0030337 DNA polymerase processivity factor activity
Biological Process
GO:0045454 cell redox homeostasis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6lur, PDBe:6lur, PDBj:6lur
PDBsum6lur
PubMed32306215
UniProtP0AA25|THIO_ECOLI Thioredoxin 1 (Gene Name=trxA);
Q9UHX1|PUF60_HUMAN Poly(U)-binding-splicing factor PUF60 (Gene Name=PUF60)

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